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1.9.8
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occ
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This is the complete list of members for occ::qm::IntegralEngine, including all inherited members.
| aobasis() const | occ::qm::IntegralEngine | inline |
| AtomList typedef | occ::qm::IntegralEngine | |
| auxbasis() const | occ::qm::IntegralEngine | inline |
| clear_auxiliary_basis() | occ::qm::IntegralEngine | inline |
| compute_shellpairs(double threshold=1e-12) | occ::qm::IntegralEngine | inline |
| coulomb(SpinorbitalKind, const MolecularOrbitals &mo, const Mat &Schwarz=Mat()) const | occ::qm::IntegralEngine | |
| coulomb_and_exchange(SpinorbitalKind, const MolecularOrbitals &mo, const Mat &Schwarz=Mat()) const | occ::qm::IntegralEngine | |
| coulomb_and_exchange_list(SpinorbitalKind, const std::vector< MolecularOrbitals > &mos, const Mat &Schwarz=Mat()) const | occ::qm::IntegralEngine | |
| coulomb_exchange_grad(SpinorbitalKind, const MolecularOrbitals &mo, const Mat &Schwarz=Mat()) const | occ::qm::IntegralEngine | |
| coulomb_grad(SpinorbitalKind, const MolecularOrbitals &mo, const Mat &Schwarz=Mat()) const | occ::qm::IntegralEngine | |
| coulomb_hess(SpinorbitalKind, const MolecularOrbitals &mo, const Mat &Schwarz=Mat()) const | occ::qm::IntegralEngine | |
| coulomb_list(SpinorbitalKind, const std::vector< MolecularOrbitals > &mos, const Mat &Schwarz=Mat()) const | occ::qm::IntegralEngine | |
| effective_core_potential(bool use_shellpair_list=true) const | occ::qm::IntegralEngine | |
| electric_potential(const MolecularOrbitals &mo, const Mat3N &points) | occ::qm::IntegralEngine | |
| env() const | occ::qm::IntegralEngine | inline |
| env() | occ::qm::IntegralEngine | inline |
| exchange_hess(SpinorbitalKind, const MolecularOrbitals &mo, const Mat &Schwarz=Mat()) const | occ::qm::IntegralEngine | |
| first_bf() const noexcept | occ::qm::IntegralEngine | inline |
| first_bf_aux() const noexcept | occ::qm::IntegralEngine | inline |
| fock_operator(SpinorbitalKind, const MolecularOrbitals &mo, const Mat &Schwarz=Mat()) const | occ::qm::IntegralEngine | |
| fock_operator_grad(SpinorbitalKind, const MolecularOrbitals &mo, const Mat &Schwarz=Mat()) const | occ::qm::IntegralEngine | |
| fock_operator_hess(SpinorbitalKind, const MolecularOrbitals &mo, const Mat &Schwarz=Mat()) const | occ::qm::IntegralEngine | |
| fock_operator_mixed_basis(const Mat &D, const AOBasis &D_bs, bool is_shell_diagonal) | occ::qm::IntegralEngine | |
| four_center_integrals_tensor(const Mat &Schwarz=Mat()) const | occ::qm::IntegralEngine | |
| get_integral_8fold_symmetry(const Eigen::Tensor< double, 4 > &tensor, size_t i, size_t j, size_t k, size_t l, size_t n_ao) | occ::qm::IntegralEngine | static |
| have_auxiliary_basis() const noexcept | occ::qm::IntegralEngine | inline |
| have_effective_core_potentials() const noexcept | occ::qm::IntegralEngine | inline |
| IntegralEngine(const AtomList &at, const ShellList &sh) | occ::qm::IntegralEngine | inline |
| IntegralEngine(const AOBasis &basis) | occ::qm::IntegralEngine | inline |
| IntEnv typedef | occ::qm::IntegralEngine | |
| is_spherical() const | occ::qm::IntegralEngine | inline |
| multipole(int order, const MolecularOrbitals &mo, const Vec3 &origin={0, 0, 0}) const | occ::qm::IntegralEngine | |
| nbf() const noexcept | occ::qm::IntegralEngine | inline |
| nbf_aux() const noexcept | occ::qm::IntegralEngine | inline |
| nsh() const noexcept | occ::qm::IntegralEngine | inline |
| nsh_aux() const noexcept | occ::qm::IntegralEngine | inline |
| one_electron_operator(Op op, bool use_shellpair_list=true) const | occ::qm::IntegralEngine | |
| one_electron_operator_grad(Op op, bool use_shellpair_list=true) const | occ::qm::IntegralEngine | |
| one_electron_operator_hess(Op op, bool use_shellpair_list=true) const | occ::qm::IntegralEngine | |
| Op typedef | occ::qm::IntegralEngine | |
| point_charge_potential(const std::vector< occ::core::PointCharge > &charges, double alpha=1e16) | occ::qm::IntegralEngine | |
| precision() const | occ::qm::IntegralEngine | inline |
| range_separated_omega() const | occ::qm::IntegralEngine | inline |
| rinv_operator_atom_center(size_t atom_index, bool use_shellpair_list=true) const | occ::qm::IntegralEngine | |
| rinv_operator_grad_atom(size_t atom_index, bool use_shellpair_list=true) const | occ::qm::IntegralEngine | |
| rinv_operator_hess_atom(size_t atom_index, bool use_shellpair_list=true) const | occ::qm::IntegralEngine | |
| schwarz() const | occ::qm::IntegralEngine | |
| set_auxiliary_basis(const ShellList &bs, bool dummy=false) | occ::qm::IntegralEngine | inline |
| set_dummy_basis(const AtomList &dummy_atoms, const ShellList &bs) | occ::qm::IntegralEngine | inline |
| set_effective_core_potentials(const ShellList &ecp_shells, const std::vector< int > &ecp_electrons) | occ::qm::IntegralEngine | |
| set_precision(double precision) | occ::qm::IntegralEngine | inline |
| set_range_separated_omega(double omega) | occ::qm::IntegralEngine | inline |
| ShellKind typedef | occ::qm::IntegralEngine | |
| ShellList typedef | occ::qm::IntegralEngine | |
| ShellPairList typedef | occ::qm::IntegralEngine | |
| shellpairs() const noexcept | occ::qm::IntegralEngine | inline |
| shells() const noexcept | occ::qm::IntegralEngine | inline |
| wolf_point_charge_potential(const std::vector< occ::core::PointCharge > &charges, const std::vector< double > &partial_charges, double alpha, double cutoff_radius) | occ::qm::IntegralEngine |
1.9.8